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. Author manuscript; available in PMC: 2019 May 21.
Published in final edited form as: Nature. 2018 Nov 21;563(7733):652–656. doi: 10.1038/s41586-018-0743-5

Extended Data Table 1. Data collection and refinement statistics.

Table describing data collection, phasing, and refinement statistics of ASK1-D3 crystals in three forms and D3-CTH-D14-GR24 crystals. Values in parentheses are for the highest resolution shell.

ASK1-D3 (form 1)
ASK1-D3 (form 2) ASK1-D3 (form 3) D3-CTH-D14-GR24
Native K2Pt(NO2)4
Data collection
Space group C2 C2 P21 P21 P65
Cell dimensions
    a, b, c (Å) 233.7 79.7 153.4 237.4 79.8 151.7 79.4 130.4 94.3 77.9 113.3 92.8 183.8 183.8 153.6
    α, β, γ (°) 90 128.6 90 90 129.7 90 90 99.4 90 90 99 90 90 90 120
Resolution (Å) 50.00–2.50 (2.54–2.50) 50.00–2.50 (2.54–2.50) 50.00–2.40 (2.49–2.40) 50.00–3.00 (3.05–3.00) 50.00–2.40 (2.44–2.40)
Rsym 0.126 (0.403) 0.128 (0.539) 0.179 (0.939) 0.129(0.658) 0.172(0.699)
I/ σI 35.5 (2.0) 63.7 (2.0) 26.4 (3.0) 39(1.3) 60.1 (2.5)
Completeness (%) 98.8 (88.4) 95.9 (71.6) 98.9 (97.8) 96.6 (97.8) 100 (99.8)
Redundancy 4.7 (3.6) 8.1 (6.3) 7.2 (5.6) 3.7 (3.5) 11.7(8.9)
Refinement
Resolution (Å) 2.50 2.40 3.00 2.40
No. reflections 75577 73464 31050 115753
Rwork/Rfree (%) 20.0/22.5 19.2/21.8 22.0/25.6 24.8/30.0
No. atoms 11832 12231 10771 17166
    Protein 11366 11737 10771 16607
    Ligand/ion 0 0 0 8
    Water 466 494 0 551
B-factors
    Protein 39.3 35.5 65.6 32.4
    Ligand/ion N/A N/A N/A 38.6
    Water 34.9 31.9 N/A 24.1
R.m.s. deviations
    Bond lengths (Á) 0.010 0.010 0.008 0.011
    Bond angles (°) 1.48 1.40 1.31 1.27
Ramachandran favored (%) 97.9 98.5 96.5 96.0
Ramachandran allowed (%) 2.1 1.5 3.5 4.0
Ramachandran outliers (%) 0 0 0 0
PDB ID 6BRO 6BRP 6BRQ 6BRT